[4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate

C23H22N4O5S2 — CID 2939455

About [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate

[4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 2939455) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
• PubChem CID: 2939455
• Molecular Formula: C23H22N4O5S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.10
• IUPAC Name: [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
• SMILES: [H]/N=C1\C(=Cc2ccc(OS(C)(=O)=O)c(OC)c2)C(=O)N=C2SC(C(CC)c3ccccc3)=NN21
• InChI: InChI=1S/C23H22N4O5S2/c1-4-16(15-8-6-5-7-9-15)22-26-27-20(24)17(21(28)25-23(27)33-22)12-14-10-11-18(19(13-14)31-2)32-34(3,29)30/h5-13,16,24H,4H2,1-3H3/b17-12?,24-20+
• InChIKey: HOIQSKRXWJWZNQ-RROQRILFSA-N
• XLogP: 3.85
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate?

The IUPAC name of [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate (CID 2939455) is [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate.

What is the SMILES notation for [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate?

The canonical SMILES for [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate is [H]/N=C1\C(=Cc2ccc(OS(C)(=O)=O)c(OC)c2)C(=O)N=C2SC(C(CC)c3ccccc3)=NN21.

What is the InChIKey of [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate?

The InChIKey is HOIQSKRXWJWZNQ-RROQRILFSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c1-4-16(15-8-6-5-7-9-15)22-26-27-20(24)17(21(28)25-23(27)33-22)12-14-10-11-18(19(13-14)31-2)32-34(3,29)30/h5-13,16,24H,4H2,1-3H3/b17-12?,24-20+.

What are the key properties of [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate?

[4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 498.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 2939455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).